管状 W2@Au16 簇的金纳米管自组装

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2024-11-22 DOI:10.1007/s00894-024-06220-8

Nguyen Thanh Si, Nguyen Thi Bao Trang, Minh Tho Nguyen, Pham Vu Nhat

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引用次数: 0

摘要

背景纯 Au16 簇倾向于以三维笼形存在，而双重掺杂的 W2@Au16 则倾向于管状形式，其中包含三个五元金环，由垂直放置在管状 Au16 框架内的 W2 二聚体稳定。由管状 W2@Au16 团簇形成含有五元金环的自组装纳米管也是可行的，这种管状结构是生成金组装纳米管的理想构件，为我们设计具有有趣光电特性的新型定制材料提供了有用的方法。方法采用 TPSS 函数和 cc-pVDZ-PP 基集进行密度泛函理论（DFT）计算，以确定 W2 二聚体的掺杂对纯 Au16 金簇的结构、稳定性和光学特性的一些明显影响。

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Gold nanotube self-assemblage from tubular W2@Au16 cluster

Context

While the pure Au₁₆ cluster tends to exist in a 3D cage shape, the doubly doped W₂@Au₁₆ is found to prefer a tubular form containing three five-membered Au rings stabilized by the W₂ dimer vertically placed inside a tube-like Au₁₆ framework. Formation of self-assembled nanotubes containing five-membered Au rings from the tube-like W₂@Au₁₆ cluster is also feasible, and such a tubular structure constitutes an ideal building block for generating gold-assembled nanotubes, providing us with a useful approach for designing some novel tailor-made materials with interesting optoelectronic properties.

Methods

Density functional theory (DFT) calculations using the TPSS functional and the cc-pVDZ-PP basis set are employed to determine some noticeable effects of the doping of the W₂ dimer on the structure, stability, and optical properties of pure Au16 gold clusters.

Graphical Abstract

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.